4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline

C24H23F2NOS — CID 162623278

IUPAC4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline
SMILESNc1ccc(S[C@@H](C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H23F2NOS/c25-24(26)16-23(29-22-14-9-20(27)10-15-22)13-8-18-6-11-21(12-7-18)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17,27H2/t23-/m1/s1
InChIKeyPOYGJECDZPBFMW-HSZRJFAPSA-N
MW411.52 g/mol
LogP6.72
Rot. Bonds9

About 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline

4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline (PubChem CID 162623278) has the molecular formula C24H23F2NOS and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline.

Molecular Properties

Compound Name4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline
PubChem CID162623278
Molecular FormulaC24H23F2NOS
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline
SMILESNc1ccc(S[C@@H](C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H23F2NOS/c25-24(26)16-23(29-22-14-9-20(27)10-15-22)13-8-18-6-11-21(12-7-18)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17,27H2/t23-/m1/s1
InChIKeyPOYGJECDZPBFMW-HSZRJFAPSA-N
XLogP6.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline?
The IUPAC name of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline (CID 162623278) is 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline.
What is the SMILES notation for 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline?
The canonical SMILES for 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline is Nc1ccc(S[C@@H](C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline?
The InChIKey is POYGJECDZPBFMW-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H23F2NOS/c25-24(26)16-23(29-22-14-9-20(27)10-15-22)13-8-18-6-11-21(12-7-18)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17,27H2/t23-/m1/s1.
What are the key properties of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline?
4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline has a molecular weight of 411.52 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylaniline is sourced from PubChem (CID 162623278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).